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Chemoinformaics analysis of Isoamyl butyrate


Physiochemical Properties
Molecular Weight 158.241 nRot 5
Heavy Atom Molecular Weight 140.097 nRig 1
Exact Molecular Weight 158.131 nRing 0
Solubility: LogS -7.911 nHRing 0
Solubility: LogP 13.067 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 28.6363
nHD 0 BPOL 20.6617
Medicinal Chemistry Properties
QED 0.079
Synth 1.897
Natural Product Likeliness 0.115
NR-PPAR-gamma 0.039
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.003
CACO-2 -5.257
Distribution
MDCK 0.00000328
BBB 0.003
PPB 0.995315
VDSS 4.182
Metabolism
FU 0.0081277
CYP1A2-inh 0.036
CYP1A2-sub 0.123
CYP2c19-inh 0.113
CYP2c19-sub 0.045
CYP2c9-inh 0.023
CYP2c9-sub 0.967
CYP2d6-inh 0.058
CYP2d6-sub 0.01
CYP3a4-inh 0.174
CYP3a4-sub 0.014
Excretion
CL 4.734
T12 0.018
Toxicity
hERG 0.628
Ames 0.004
ROA 0.01
SkinSen 0.981
Carcinogencity 0.021
EI 0.916
Respiratory 0.563
NR-Aromatase 0.075
Antiviral Prediction
Antiviral No
Prediction 0.94098
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